CID 457997

Nsc606798

Structural Information

Molecular Formula
C14H14N2O4S
SMILES
CSC1=NC2=CC3=C(C=C2C(=O)N4C1CC(C4)O)OCO3
InChI
InChI=1S/C14H14N2O4S/c1-21-13-10-2-7(17)5-16(10)14(18)8-3-11-12(20-6-19-11)4-9(8)15-13/h3-4,7,10,17H,2,5-6H2,1H3
InChIKey
JWOZBJCNLXEDAC-UHFFFAOYSA-N
Compound name
5-hydroxy-8-methylsulfanyl-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0674 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07468 166.8
[M+Na]+ 329.05662 176.2
[M-H]- 305.06012 172.8
[M+NH4]+ 324.10122 182.8
[M+K]+ 345.03056 177.1
[M+H-H2O]+ 289.06466 162.7
[M+HCOO]- 351.06560 176.8
[M+CH3COO]- 365.08125 178.0
[M+Na-2H]- 327.04207 167.2
[M]+ 306.06685 168.8
[M]- 306.06795 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.